UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

39763705
39763705
39763707
39763707
39763708
39763708

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Popular Name: (2S)-N-(4-cyanophenyl)-2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-propyl]amino]propanami (2S)-N-(4-cyanophenyl)-2-[[(1S)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.20 8.34 -49.71 3 6 1 88 380.468 6 ↓

Analogs

39763707
39763707
39763708
39763708
39763703
39763703

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Popular Name: (2S)-N-(4-cyanophenyl)-2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-propyl]amino]propanami (2S)-N-(4-cyanophenyl)-2-[[(1R)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.20 8.57 -48.78 3 6 1 88 380.468 6 ↓

Analogs

39763708
39763708
39763703
39763703
39763705
39763705

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Popular Name: (2R)-N-(4-cyanophenyl)-2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-propyl]amino]propanami (2R)-N-(4-cyanophenyl)-2-[[(1S)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.20 8.6 -48.37 3 6 1 88 380.468 6 ↓

Analogs

39763703
39763703
39763705
39763705
39763707
39763707

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(4-cyanophenyl)-2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-propyl]amino]propanami (2R)-N-(4-cyanophenyl)-2-[[(1R)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.20 8.31 -49.9 3 6 1 88 380.468 6 ↓

Analogs

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Popular Name: (2R)-N-(2-chloro-4-nitro-phenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl-methyl-amino)propanamide (2R)-N-(2-chloro-4-nitro-phenyl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.95 9.32 -51.28 2 8 1 98 406.846 6 ↓

Analogs

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Popular Name: (2S)-N-(2-chloro-4-nitro-phenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl-methyl-amino)propanamide (2S)-N-(2-chloro-4-nitro-phenyl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.95 9.29 -50.62 2 8 1 98 406.846 6 ↓

Analogs

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Popular Name: (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl-methyl-amino)-N-(2-nitrophenyl)propanamide (2R)-2-(2,3-dihydro-1,4-benzodio…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.29 9.05 -45.44 2 8 1 98 372.401 6 ↓

Analogs

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Popular Name: (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl-methyl-amino)-N-(2-nitrophenyl)propanamide (2S)-2-(2,3-dihydro-1,4-benzodio…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.29 8.96 -44.37 2 8 1 98 372.401 6 ↓

Analogs

31003086
31003086

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Popular Name: N-(4-acetamidophenyl)-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-ethyl-amino]acetamide N-(4-acetamidophenyl)-2-[(6-brom…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.75 7.56 -49.15 3 7 1 81 463.352 7 ↓

Analogs

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Popular Name: 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-ethyl-amino]-N-(3-methoxyphenyl)acetamide 2-[(6-bromo-2,3-dihydro-1,4-benz…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.57 8.13 -43.45 2 6 1 61 436.326 7 ↓
Hi High (pH 8-9.5) 3.57 5.94 -14.22 1 6 0 60 435.318 7 ↓

Analogs

14249807
14249807

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Popular Name: (2R)-N-(3-chloro-4-cyano-phenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl-methyl-amino)propanamide (2R)-N-(3-chloro-4-cyano-phenyl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.74 8.82 -53.08 2 6 1 76 386.859 5 ↓

Analogs

14249805
14249805

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Popular Name: (2S)-N-(3-chloro-4-cyano-phenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl-methyl-amino)propanamide (2S)-N-(3-chloro-4-cyano-phenyl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.74 8.79 -51.97 2 6 1 76 386.859 5 ↓

Parameters Provided:

ring.id = 1106
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 1106 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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